LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.56184 3.56184 3.56184 Created orthogonal box = (0 -64.1166 0) to (45.3348 64.1166 5.0372) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.15657 5.93639 5.0372 Created 1299 atoms create_atoms CPU = 0.00324893 secs 1299 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.15657 5.93639 5.0372 Created 1299 atoms create_atoms CPU = 0.015595 secs 1299 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5097 ghost atom cutoff = 8.5097 binsize = 4.25485, bins = 11 31 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 8.5097 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 2584 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5097 ghost atom cutoff = 8.5097 binsize = 4.25485, bins = 11 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5097 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 10.84 | 10.84 | 10.84 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10050.428 0 -10050.428 9180.6713 129 0 -10145.078 0 -10145.078 -3939.8024 Loop time of 5.26771 on 1 procs for 129 steps with 2584 atoms 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10050.4275417 -10145.0693648 -10145.0781324 Force two-norm initial, final = 82.0415 0.404986 Force max component initial, final = 14.2525 0.0417791 Final line search alpha, max atom move = 0.749909 0.0313305 Iterations, force evaluations = 129 236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1098 | 5.1098 | 5.1098 | 0.0 | 97.00 Neigh | 0.080234 | 0.080234 | 0.080234 | 0.0 | 1.52 Comm | 0.044499 | 0.044499 | 0.044499 | 0.0 | 0.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03314 | | | 0.63 Nlocal: 2584 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580032 ave 580032 max 580032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580032 Ave neighs/atom = 224.471 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.84 | 10.84 | 10.84 Mbytes Step Temp E_pair E_mol TotEng Press Volume 129 0 -10145.078 0 -10145.078 -3939.8024 29283.367 132 0 -10145.228 0 -10145.228 -4782.9114 29297.11 Loop time of 0.139394 on 1 procs for 3 steps with 2584 atoms 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10145.0781324 -10145.2275679 -10145.2278317 Force two-norm initial, final = 127.374 0.440719 Force max component initial, final = 111.119 0.0440495 Final line search alpha, max atom move = 0.000186303 8.20655e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13654 | 0.13654 | 0.13654 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002132 | | | 1.53 Nlocal: 2584 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15581 ave 15581 max 15581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580426 ave 580426 max 580426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580426 Ave neighs/atom = 224.623 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5097 ghost atom cutoff = 8.5097 binsize = 4.25485, bins = 11 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5097 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.35 | 10.35 | 10.35 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10145.228 0 -10145.228 -4782.9114 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2584 atoms 681.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 2584 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580288 ave 580288 max 580288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580288 Ave neighs/atom = 224.57 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.35 | 10.35 | 10.35 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -10145.228 -10145.228 45.420817 128.23323 5.0300146 -4782.9114 -4782.9114 2.4135131 -14349.475 -1.6725943 2.3309641 1618.1323 Loop time of 2.86102e-06 on 1 procs for 0 steps with 2584 atoms 139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.861e-06 | | |100.00 Nlocal: 2584 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 290144 ave 290144 max 290144 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580288 ave 580288 max 580288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580288 Ave neighs/atom = 224.57 Neighbor list builds = 0 Dangerous builds = 0 2584 -10145.2278316951 eV 2.33096405027109 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05